4-(3-amino-4-methoxyphenyl)-N-(1,3-benzodioxol-5-yl)pyrimidin-2-amine

C18H16N4O3 — CID 11724549

IUPAC4-(3-amino-4-methoxyphenyl)-N-(1,3-benzodioxol-5-yl)pyrimidin-2-amine
SMILESCOc1ccc(-c2ccnc(Nc3ccc4c(c3)OCO4)n2)cc1N
InChIInChI=1S/C18H16N4O3/c1-23-15-4-2-11(8-13(15)19)14-6-7-20-18(22-14)21-12-3-5-16-17(9-12)25-10-24-16/h2-9H,10,19H2,1H3,(H,20,21,22)
InChIKeyZSOFXZIBZPIXQJ-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.21
Rot. Bonds4

About 4-(3-amino-4-methoxyphenyl)-N-(1,3-benzodioxol-5-yl)pyrimidin-2-amine

4-(3-amino-4-methoxyphenyl)-N-(1,3-benzodioxol-5-yl)pyrimidin-2-amine (PubChem CID 11724549) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 4-(3-amino-4-methoxyphenyl)-N-(1,3-benzodioxol-5-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-amino-4-methoxyphenyl)-N-(1,3-benzodioxol-5-yl)pyrimidin-2-amine
PubChem CID11724549
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name4-(3-amino-4-methoxyphenyl)-N-(1,3-benzodioxol-5-yl)pyrimidin-2-amine
SMILESCOc1ccc(-c2ccnc(Nc3ccc4c(c3)OCO4)n2)cc1N
InChIInChI=1S/C18H16N4O3/c1-23-15-4-2-11(8-13(15)19)14-6-7-20-18(22-14)21-12-3-5-16-17(9-12)25-10-24-16/h2-9H,10,19H2,1H3,(H,20,21,22)
InChIKeyZSOFXZIBZPIXQJ-UHFFFAOYSA-N
XLogP3.21
TPSA91.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-N-(1,3-benzodioxol-5-yl)-2-N-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904323
2-N-(1,3-benzodioxol-5-yl)-4-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112905279
4-(1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine
CID 171989236
4-N-(1,3-benzodioxol-5-yl)-2-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112905311
4-(1,3-benzodioxol-5-yl)-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrimidin-2-amine
CID 59588232
4-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 46926516
4-(1,3-benzodioxol-5-yl)-2-methoxypyrimidine
CID 116903746
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112892719
4-N-(1,3-benzodioxol-5-yl)-6-chloro-2-N-(3-chloro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 3713136
2-N-(1,3-benzodioxol-5-yl)-6-methoxypyridine-2,3-diamine
CID 115320313
3-[[4-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfanylmethyl]-6-methoxy-1H-quinolin-2-one
CID 172676697
2-N-(1,3-benzodioxol-5-yl)-4-N,4-N-dipropylpyrimidine-2,4-diamine
CID 112901239

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-4-methoxyphenyl)-N-(1,3-benzodioxol-5-yl)pyrimidin-2-amine?
The IUPAC name of 4-(3-amino-4-methoxyphenyl)-N-(1,3-benzodioxol-5-yl)pyrimidin-2-amine (CID 11724549) is 4-(3-amino-4-methoxyphenyl)-N-(1,3-benzodioxol-5-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-(3-amino-4-methoxyphenyl)-N-(1,3-benzodioxol-5-yl)pyrimidin-2-amine?
The canonical SMILES for 4-(3-amino-4-methoxyphenyl)-N-(1,3-benzodioxol-5-yl)pyrimidin-2-amine is COc1ccc(-c2ccnc(Nc3ccc4c(c3)OCO4)n2)cc1N.
What is the InChIKey of 4-(3-amino-4-methoxyphenyl)-N-(1,3-benzodioxol-5-yl)pyrimidin-2-amine?
The InChIKey is ZSOFXZIBZPIXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-23-15-4-2-11(8-13(15)19)14-6-7-20-18(22-14)21-12-3-5-16-17(9-12)25-10-24-16/h2-9H,10,19H2,1H3,(H,20,21,22).
What are the key properties of 4-(3-amino-4-methoxyphenyl)-N-(1,3-benzodioxol-5-yl)pyrimidin-2-amine?
4-(3-amino-4-methoxyphenyl)-N-(1,3-benzodioxol-5-yl)pyrimidin-2-amine has a molecular weight of 336.35 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-4-methoxyphenyl)-N-(1,3-benzodioxol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 11724549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).